1-[5-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea

C89H79Cl3F6N28O4 — CID 158141127

IUPAC1-[5-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
SMILESCCN1C=C(c2ccc(F)c(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)C(c2ccnc(N)n2)N1.CCn1cc(-c2ccc(F)c(NC(=O)Nc3ccc(Cl)cc3F)c2)c(-c2ccnc(N)n2)n1.CCn1cc(-c2ccc(F)c(NC(=O)Nc3ccc(F)cc3)c2)c(-c2ccnc(N)n2)n1.CCn1cc(-c2ccc(F)c(NC(=O)Nc3cccc(C)c3)c2)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C23H22FN7O.C22H20Cl2FN7O.C22H18ClF2N7O.C22H19F2N7O/c1-3-31-13-17(21(30-31)19-9-10-26-22(25)28-19)15-7-8-18(24)20(12-15)29-23(32)27-16-6-4-5-14(2)11-16;1-2-32-11-14(20(31-32)18-7-8-27-21(26)29-18)12-3-6-17(25)19(9-12)30-22(33)28-13-4-5-15(23)16(24)10-13;1-2-32-11-14(20(31-32)18-7-8-27-21(26)28-18)12-3-5-15(24)19(9-12)30-22(33)29-17-6-4-13(23)10-16(17)25;1-2-31-12-16(20(30-31)18-9-10-26-21(25)28-18)13-3-8-17(24)19(11-13)29-22(32)27-15-6-4-14(23)5-7-15/h4-13H,3H2,1-2H3,(H2,25,26,28)(H2,27,29,32);3-11,20,31H,2H2,1H3,(H2,26,27,29)(H2,28,30,33);3-11H,2H2,1H3,(H2,26,27,28)(H2,29,30,33);3-12H,2H2,1H3,(H2,25,26,28)(H2,27,29,32)
InChIKeyFTYJETCAGCIJHE-UHFFFAOYSA-N
MW1825.15 g/mol
LogP19.49
Rot. Bonds20

About 1-[5-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea

1-[5-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea (PubChem CID 158141127) has the molecular formula C89H79Cl3F6N28O4 and a molecular weight of 1825.15 g/mol. Its IUPAC name is 1-[5-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
PubChem CID158141127
Molecular FormulaC89H79Cl3F6N28O4
Molecular Weight1825.15 g/mol
Exact Mass1822.58
IUPAC Name1-[5-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
SMILESCCN1C=C(c2ccc(F)c(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)C(c2ccnc(N)n2)N1.CCn1cc(-c2ccc(F)c(NC(=O)Nc3ccc(Cl)cc3F)c2)c(-c2ccnc(N)n2)n1.CCn1cc(-c2ccc(F)c(NC(=O)Nc3ccc(F)cc3)c2)c(-c2ccnc(N)n2)n1.CCn1cc(-c2ccc(F)c(NC(=O)Nc3cccc(C)c3)c2)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C23H22FN7O.C22H20Cl2FN7O.C22H18ClF2N7O.C22H19F2N7O/c1-3-31-13-17(21(30-31)19-9-10-26-22(25)28-19)15-7-8-18(24)20(12-15)29-23(32)27-16-6-4-5-14(2)11-16;1-2-32-11-14(20(31-32)18-7-8-27-21(26)29-18)12-3-6-17(25)19(9-12)30-22(33)28-13-4-5-15(23)16(24)10-13;1-2-32-11-14(20(31-32)18-7-8-27-21(26)28-18)12-3-5-15(24)19(9-12)30-22(33)29-17-6-4-13(23)10-16(17)25;1-2-31-12-16(20(30-31)18-9-10-26-21(25)28-18)13-3-8-17(24)19(11-13)29-22(32)27-15-6-4-14(23)5-7-15/h4-13H,3H2,1-2H3,(H2,25,26,28)(H2,27,29,32);3-11,20,31H,2H2,1H3,(H2,26,27,29)(H2,28,30,33);3-11H,2H2,1H3,(H2,26,27,28)(H2,29,30,33);3-12H,2H2,1H3,(H2,25,26,28)(H2,27,29,32)
InChIKeyFTYJETCAGCIJHE-UHFFFAOYSA-N
XLogP19.49
TPSA440.45 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001825.15
LogP ≤ 519.49
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Analyze 1-[5-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[5-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea (CID 158141127) is 1-[5-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[5-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[5-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea is CCN1C=C(c2ccc(F)c(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)C(c2ccnc(N)n2)N1.CCn1cc(-c2ccc(F)c(NC(=O)Nc3ccc(Cl)cc3F)c2)c(-c2ccnc(N)n2)n1.CCn1cc(-c2ccc(F)c(NC(=O)Nc3ccc(F)cc3)c2)c(-c2ccnc(N)n2)n1.CCn1cc(-c2ccc(F)c(NC(=O)Nc3cccc(C)c3)c2)c(-c2ccnc(N)n2)n1.
What is the InChIKey of 1-[5-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea?
The InChIKey is FTYJETCAGCIJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O.C22H20Cl2FN7O.C22H18ClF2N7O.C22H19F2N7O/c1-3-31-13-17(21(30-31)19-9-10-26-22(25)28-19)15-7-8-18(24)20(12-15)29-23(32)27-16-6-4-5-14(2)11-16;1-2-32-11-14(20(31-32)18-7-8-27-21(26)29-18)12-3-6-17(25)19(9-12)30-22(33)28-13-4-5-15(23)16(24)10-13;1-2-32-11-14(20(31-32)18-7-8-27-21(26)28-18)12-3-5-15(24)19(9-12)30-22(33)29-17-6-4-13(23)10-16(17)25;1-2-31-12-16(20(30-31)18-9-10-26-21(25)28-18)13-3-8-17(24)19(11-13)29-22(32)27-15-6-4-14(23)5-7-15/h4-13H,3H2,1-2H3,(H2,25,26,28)(H2,27,29,32);3-11,20,31H,2H2,1H3,(H2,26,27,29)(H2,28,30,33);3-11H,2H2,1H3,(H2,26,27,28)(H2,29,30,33);3-12H,2H2,1H3,(H2,25,26,28)(H2,27,29,32).
What are the key properties of 1-[5-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea?
1-[5-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea has a molecular weight of 1825.15 g/mol, XLogP of 19.49, 20 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 158141127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).